N-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron

C28H33Cl3FeN2 — CID 175343574

IUPACN-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron
SMILESC/C(=N\c1c(C)cccc1Cl)c1cccc(C(C)c2c(C(C)C)cccc2C(C)C)n1.Cl[Fe]Cl
InChIInChI=1S/C28H33ClN2.2ClH.Fe/c1-17(2)22-12-9-13-23(18(3)4)27(22)20(6)25-15-10-16-26(31-25)21(7)30-28-19(5)11-8-14-24(28)29;;;/h8-18,20H,1-7H3;2*1H;/q;;;+2/p-2/b30-21+;;;
InChIKeyPFRWJYOOQDBPOZ-BWPRUCLXSA-L
MW559.79 g/mol
LogP9.96
Rot. Bonds6

About N-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron

N-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron (PubChem CID 175343574) has the molecular formula C28H33Cl3FeN2 and a molecular weight of 559.79 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron
PubChem CID175343574
Molecular FormulaC28H33Cl3FeN2
Molecular Weight559.79 g/mol
Exact Mass558.11
IUPAC NameN-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron
SMILESC/C(=N\c1c(C)cccc1Cl)c1cccc(C(C)c2c(C(C)C)cccc2C(C)C)n1.Cl[Fe]Cl
InChIInChI=1S/C28H33ClN2.2ClH.Fe/c1-17(2)22-12-9-13-23(18(3)4)27(22)20(6)25-15-10-16-26(31-25)21(7)30-28-19(5)11-8-14-24(28)29;;;/h8-18,20H,1-7H3;2*1H;/q;;;+2/p-2/b30-21+;;;
InChIKeyPFRWJYOOQDBPOZ-BWPRUCLXSA-L
XLogP9.96
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.79
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron?
The IUPAC name of N-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron (CID 175343574) is N-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron is C/C(=N\c1c(C)cccc1Cl)c1cccc(C(C)c2c(C(C)C)cccc2C(C)C)n1.Cl[Fe]Cl.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron?
The InChIKey is PFRWJYOOQDBPOZ-BWPRUCLXSA-L. The full InChI is InChI=1S/C28H33ClN2.2ClH.Fe/c1-17(2)22-12-9-13-23(18(3)4)27(22)20(6)25-15-10-16-26(31-25)21(7)30-28-19(5)11-8-14-24(28)29;;;/h8-18,20H,1-7H3;2*1H;/q;;;+2/p-2/b30-21+;;;.
What are the key properties of N-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron?
N-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron has a molecular weight of 559.79 g/mol, XLogP of 9.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-1-[6-[1-[2,6-di(propan-2-yl)phenyl]ethyl]-2-pyridinyl]ethanimine;dichloroiron is sourced from PubChem (CID 175343574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).